Molecule card · MolClass #26002
49734229
49734229: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49734229Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26002
- InChIKey
- AMUKDVSNGVSPMX-KGLIPLIRSA-N
- Canonical SMILES
- [N-]=[N+]=NC(CCN1CCC(O)CCC1(=O))c2ccccc2
- Standard InChI
- InChI=1S/C15H20N4O2/c16-18-17-14(12-4-2-1-3-5-12)9-11-19-10-8-13(20)6-7-15(19)21/h1-5,13-14,20H,6-11H2/t13-,14+/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CCCN2[CH]CCCCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.577
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 49734229